Information card for entry 2021167

Structure parameters

• Chemical name: 2-(4-Acetyl-5-methyl-5-phenyl-4,5-dihydro-1,3,4-oxadiazol-2-yl)-4-iodophenyl acetate
• Formula: C19 H17 I N2 O4
• Calculated formula: C19 H17 I N2 O4
• SMILES: Ic1cc(c(OC(=O)C)cc1)C1=NN(C(O1)(c1ccccc1)C)C(=O)C
• Title of publication: Synthesis, structure and <i>in vitro</i> cytotoxicity testing of some 1,3,4-oxadiazoline derivatives from 2-hydroxy-5-iodobenzoic acid
• Authors of publication: Nguyen Tien, Cong; Nguyen Van, Thin; Le Duc, Giang; Vu Quoc, Manh; Vu Quoc, Trung; Pham Chien, Thang; Nguyen Huy, Hung; Dang Thi Tuyet, Anh; Nguyen Van, Tuyen; Van Meervelt, Luc
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 7
• a: 8.837 ± 0.001 Å
• b: 20.056 ± 0.001 Å
• c: 11.015 ± 0.001 Å
• α: 90°
• β: 110.18 ± 0.01°
• γ: 90°
• Cell volume: 1832.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0266
• Residual factor for significantly intense reflections: 0.0217
• Weighted residual factors for significantly intense reflections: 0.0484
• Weighted residual factors for all reflections included in the refinement: 0.05
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes